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published in journal 'Acta Crystallographica Section E Crystallographic Communications'

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Instruments / Technical Area	Publication Details	Published	Actions
	Crystal structure of posnjakite formed in the first crystal water-cooling line of the ANSTO Melbourne Australian Synchrotron MX1 Double Crystal Monochromator Stuart Mills , Jun Aishima , David Aragao , Tom Tudor Caradoc-Davies , Nathan Cowieson , Christine L. Gee , Daniel Ericsson , Stephen Harrop , Santosh Panjikar , Kate Mary Louise Smith , Alan Riboldi-Tunnicliffe , Rachel Williamson , Jason Roy Price Acta Crystallographica Section E Crystallographic Communications 76, 1136 - 1138 DOI: 10.1107/S2056989020008099 Open Access Show Abstract ▼ Abstract: Exceptionally large crystals of posnjakite, Cu4SO4(OH)6(H2O), formed during corrosion of a Swagelock(tm) Snubber copper gasket within the MX1 beamline at the ANSTO-Melbourne, Australian Synchrotron. The crystal structure was solved using synchrotron radiation to R1 = 0.029 and revealed a structure based upon [Cu4(OH)6(H2O)O] sheets, which contain Jahn–Teller-distorted Cu octahedra. The sulfate tetrahedra are bonded to one side of the sheet via corner sharing and linked to successive sheets via extensive hydrogen bonds. The sulfate tetrahedra are split and rotated, which enables additional hydrogen bonds.	Jul 2020
I24-Microfocus Macromolecular Crystallography	Crystal structures of Z–Gly–Aib–O−·0.5Ca2+·H2O and Z–Gly–Aib–OH Renate Gessmann , Hans Brückner , Kyriacos Petratos Acta Crystallographica Section E Crystallographic Communications 74, 1173 - 1177 DOI: 10.1107/S2056989018010745 Diamond Proposal Number(s): [13200] Open Access Show Abstract ▼ Abstract: Both deprotonated and neutral achiral title dipeptides assume similar structures of two conformations, which are related by a unit-cell inversion centre. Two molecules of both conformations of the metal-free neutral dipeptide are linked by two hydrogen bonds, while two molecules of both conformations of the ionized form coordinate a calcium ion in calcium(II) bis[2-(2-{[(benzyloxy)carbonyl]amino}acetamido)-2-methylpropanoate] monohydrate, 0.5Ca2+·C14H17N2O5−·0.5H2O, which lies on an inversion centre and forms a distorted octahedral complex with the metal ion. These CaII complexes are connected in the crystal via hydrogen bonds in the b- and c-axis directions, whereas in the a-axis direction, they stack via apolar contacts. In the metal-free crystal, namely 2-(2-{[(benzyloxy)carbonyl]amino}acetamido)-2-methylpropanoic acid, C14H18N2O5, molecules are hydrogen bonded in the a- and c-axis directions, and stack in the b–axis direction via apolar contacts.	Aug 2018

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